Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage

The investigation concerns the first demonstration of employing the B9N9 nanoring as an active material for sensing dopamine and tyramine neurotransmitters. The calculations for optimization and vibrational frequencies of B9N9 ring, dopamine, and tyramine neurotransmitters have been executed by using density functional theory (DFT) available in the Gaussian09 suite. The standard functional (B3LYP) coupled with the basis set 6-311G(d, p) have been adopted for calculations. Natural bond orbital (NBO) analysis quantified charge transfer, while molecular electrostatic potential (MEP) mapping, electron localization function (ELF), reduced density gradient (RDG) analysis, and quantum theory of atoms in molecules (QTAIM) characterized intermolecular interactions. The responsiveness of B9N9 ring towards the considered neurotransmitters is characterized thoroughly by the optimized electronic structures, energies, electronic, and other properties using density functional theory (B3LYP/6-311G(d, p)). The interaction of dopamine and tyramine governs through formation of the N-B dative bond in the most favorable configurations. The interaction energies for the most stable configurations of dopamine@B9N9 and tyramine@B9N9 complexes are found to be -22.11 and -21.49 kcal/mol, respectively, which show a significant interaction of neurotransmitters to nanoring and elucidate the adoption of B9N9 ring in sensing applications for these neurotransmitters. The critical conventional electronic parameters, viz., HOMO, LUMO, Fermi energy, work function, and energy gap, are also computed, and the effect of an aqueous medium is investigated on these parameters. The ELF and RGD techniques are used to quantify the electron density distribution and explore the involved interactions. TD-DFT calculations are performed to simulate the UV-Vis spectra. Additionally, a quantum theory of atoms in molecules (QTAIM) analysis is conducted, which shows that dopamine@B9N9 and tyramine@B9N9 exhibit stronger hydrogen bond interactions, resulting in increased bond strengths. B9N9 nanoring shows significant interaction with both neurotransmitters and results in the change in the electronic properties helping in detection of both neurotransmitters.

A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage

The ongoing quest for multifunctional organic molecules that exhibit both pharmaceutical and optoelectronic potential has intensified interest in heterocyclic compounds. Among them, hydrazone derivatives stand out for their diverse biological activities, including antimicrobial, antiviral, and anticancer properties, as well as their tunable electronic and optical properties. The presence of the –C N–NH– linkage enables effective conjugation and charge transfer, enhancing their chemical reactivity, stability, and nonlinear optical (NLO) behaviour. Owing to these versatile features, the design and synthesis of novel hydrazone-based heterocycles have gained prominence for potential applications in drug development and advanced material science. This study focuses on the design, synthesis, and characterization of a novel hydrazone derivative, N′-((2,3-dihydrobenzo[ b ][1,4]dioxin-6-yl)methylene)furan-2-carbohydrazide (DDMF). The compound combines furan and benzo dioxane moieties to enhance conjugation and biological activity. Its structural, electronic, and reactive properties were examined using FT-IR, ¹H NMR, ¹ ³C NMR, and DFT-based quantum chemical analyses. In addition, molecular docking and ADMET studies were performed to evaluate its binding affinity, drug-likeness, and pharmacokinetic behaviour, providing insight into its potential pharmaceutical and optoelectronic applications. The DDMF compound was synthesized and structurally confirmed using FT-IR, ¹H NMR, and ¹ ³C NMR spectroscopy. Theoretical investigations were carried out using Density Functional Theory (DFT) to study molecular geometry, electronic structure, and reactivity descriptors. Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), and Molecular Electrostatic Potential (MEP) analyses were performed to assess charge distribution and reactive sites. In addition, UV-Vis, NLO, and molecular docking studies were conducted alongside ADMET and drug-likeness evaluations. The optimized geometry showed excellent correlation with experimental data, exhibiting minimal RMSD in bond lengths (0.020 Å) and bond angles (5.20°). FMO analysis revealed moderate reactivity and effective charge transfer, while NBO and MEP confirmed significant electron delocalization. The compound exhibited strong NLO activity and consistent NMR spectral agreement (¹H RMSD = 0.437 ppm; ¹³C RMSD = 1.24 ppm). UV-Vis spectra indicated distinct π→π* transitions at 275 and 350 nm. Docking studies showed stable interactions of DDMF with SARS-CoV-2 targets, supported by stable RMSD (∼1–2.5 Å) and low RMSF values. The compound demonstrated excellent intestinal absorption (94.63 %), favorable ADMET profiles, and high drug-likeness (MW 272.26 g/mol, LogP 1.84, TPSA 73.06 Ų). The combined experimental and theoretical investigations unequivocally confirm the successful synthesis, structural integrity, and stability of the DDMF molecule. The compound exhibits favorable electronic configuration, optical responsiveness, and pharmacological potential, as evidenced by its consistent spectroscopic characteristics, strong charge-transfer behaviour, and stable molecular interactions with biological targets. The integration of computational and spectroscopic analyses establishes DDMF as a structurally robust and functionally versatile molecule, making it a promising candidate for future advancements in both optoelectronic device fabrication and therapeutic drug development. • Synthesis of novel hydrazone derivative. • Investigation of electronic properties through DFT-based analysis. • Molecular docking analysis to evaluate the inhibitory potential of the synthesized compound. • Molecular dynamics simulation conducted over a 100 ns period to examine the dynamic interactions between the protein and ligand.

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of − 63.61 and − 157.37 kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of studied complexes has been reported. In general, adsorption of H2C=N–C6H4–R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N–C6H5 moieties. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases.

This research explores the interaction nature and adsorption energies of the anticancer agent procarbazine with C24 and B12N12 nanocages using Density Functional Theory (DFT), AbInitio Molecular Dynamics simulations (AIMD), and docking studies. Both nanocages exhibited excellent structural stability and formed favorable interactions with procarbazine through chemisorption phenomena. These interactions ensure robust chemical attraction while preserving the structural integrity of the procarbazine. Thermodynamic analyses confirmed that the adsorption process is energetically favorable, and that B12N12 nanocage shows a stronger interaction compared to the C24 system. Electronic property evaluations, including Density of States (DOS) and Molecular Electrostatic Potential (MEP), indicated that the nanocages do not negatively impact the electronic properties of procarbazine. Furthermore, HOMO-LUMO analyses revealed enhanced stability and change in the reactivity for the drug upon adsorption without compromising its anticancer efficacy. AIMD simulations at physiological temperature confirmed the structural stability of the procarbazine-nanocage complexes, with no dissociation observed. Additionally, the docking studies were conducted to evaluate the interaction potential of various compounds with a 16BP-DNA strand (CACTACAATGTTGCAAT) selected for its low guanine content (15%). Blind docking of procarbazine revealed stable adducts with binding energies ranging from -4.08 to -5.95kcal/mol. Procarbazine and other ligands demonstrated greater stability when forming adducts with guanine, suggesting that this interaction plays a critical role in stabilizing compound-DNA adducts. These findings underscore the potential of C24 and B12N12 nanocages as promising candidates for biomedical applications.

Phosphorene ability for delivery of mercaptopurine and fluorouracil was investigated by the density functional theory (DFT) method. However, the effects of Na, Ca, and Fe as dopants on phosphorene electronic properties such as HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and its ability for drug delivery were studied. Natural bond orbital (NBO) analysis was performed. Our findings indicate that metallic dopants can improve the ability of phosphorene. Calcium-doped phosphorene has the greatest adsorption energy.

Recently, new quantum features have been studied in the area of nanostructured layers. It emerges that properties of nanostructures depend not only on their size but also on their geometry. Particularly, a nanograting (NG) on the surface of the thin layer imposes additional boundary conditions on electron wave function and forbids some quantum states. Density of quantum states reduces. Unlike conventional quantum well, state density per volume, is reduced in the case of NG layer. This leads to changes in electronic properties. Electrons, rejected from forbidden quantum states, have to occupy states with higher energy. In the case of semiconductor layers, electrons rejected from the valence band have to occupy empty quantum states in the conduction band. Such increase in conduction band electron concentration can be termed as geometry-induced doping or G-doping. G-doping is equivalent to donor doping from the point of view of the increase in electron concentration. However, there are no ionized impurities. This preserves charge carrier scattering to the intrinsic semiconductor level and increases carrier mobility with respect to the donor-doped layer. As rejected electrons occupy quantum states with the higher energy, the chemical potential of NG layer increases and becomes NG size dependent. We regard a system composed of NG layer and an additional layer on the top of the NG forming periodic series of p-n junctions. In such system, charge depletion region develops inside the top of NG and its effective height reduces, becoming a rather strong function of temperature T. Consequently, T-dependence of chemical potential magnifies and Seebeck coefficient S increases. Calculations show one order of magnitude increase in the thermoelectric figure of merit ZT relative to bulk material. In the case of metal layers, electrons rejected from forbidden quantum states below Fermi energy, occupy quantum states above Fermi energy. Fermi energy moves up on energy scale and work function (WF) reduces. WF reduction was observed in thin amorphous Au films grown on thermally oxidized Si substrates. WF was measured using Kelvin Probe and PEEM microscope. WF reduction depended on film internal structure and NG sizes. Maximum reduction in WF of 0.56 eV has been obtained.

This paper describes systemically a theoretical research on the interaction of alkali-metal cations ( Li +, Na +, K + and Rb +) with five different crown ether derivatized thiophenes using density functional theory (DFT). The fully optimized geometries have been performed with real frequencies which indicate the minima states. The optimized structures and electronic properties, such as HOMO and LUMO energies, bandgaps of the free ligands L (L1-L5), the complexes L/M+ ( Li +, Na +, K + and Rb +) have been performed at B3LYP/6-31+G(d,p) and Lanl2DZ level. Natural bond orbital (NBO) and frequency analysis are discussed on the basis of the optimized geometric structures. The main driving forces of the coordination in host–guest molecules are investigated, the electron-donating O offers lone pair electrons to the contacting LP* (1-center valence antibond lone pair) of alkali-metal cations. In addition, the transition energies are calculated by the time-dependent density functional theory (TD-DFT).

Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

The air pollution and the rising emission of dangerous gases into the atmosphere are recently worrisome. In order to protect the humans and animals life's, it is crucial to monitor these harmful gases. Gases like HCHO, N2, NH3, CO2, CH4, CO, and SO2 are dangerous for human health. As a result, gas sensors have been attracted significant interest as a means to effectively detect and adsorb these pollutants. In this study, the adsorption behavior of several common gas molecules on SiB monolayers has been investigated using density functional theory (DFT). The study focuses on examining the most stable configurations, adsorption energies, charge transfer, and electronic properties of selected gas molecules on the SiB surface. The gas adsorption behavior on SiB monolayers has been considered for use in work function type gas sensors and conductometric sensor devices. The work function of the SiB layer is found to vary between 4.06% and 27% after exposure to the selected gas molecules, indicating its high sensitivity to these gases. The current–voltage (I–V) characteristics exhibit distinct responses for different gas adsorptions on the SiB surface, particularly for HCHO, CO, and CO2 gas molecules. Furthermore, the high sensitivity of SiB to gas adsorption open up possibilities for the improvement of gas sensing devices for monitoring and detecting harmful gases in various environments

In this study, we utilized density functional theory (DFT) with plane-wave calculations to investigate the gas-sensing capabilities of Mo- and Nb-based MXene nanosheets, including Nb2C, Nb2N, Mo2C, and Mo2N, as well as their heterostructures (NbMoC and NbMoN). We focused on assessing their effectiveness in detecting hazardous airborne gases, such as carbon monoxide (CO) and nitrogen monoxide (NO). The adsorption energy, charge transfer, work function, and electronic properties of the nanosheets and their heterostructures were examined to understand their adsorption behavior. Molecular dynamics and phonon calculations confirmed the thermal and mechanical stability of the nanosheets, with NbMoC being more stable than NbMoN. The band structures and density of states (DOS) indicate the metallic behavior of the nanosheets. CO and NO were adsorbed on Nb2C, with adsorption energies of −3.014 and −4.479 eV, respectively. A similar adsorption phenomenon was found for Nb2N. The adsorption of CO and NO on Mo2C occurred with adsorption energies of −2.456 and −2.984 eV, respectively. For heterostructures, gas molecules were adsorbed on the Mo and Nb sites of the nanosheets, with the Nb site being more favorable. Therefore, all MXenes exhibit strong sensitivity towards gas molecules, high interaction properties in the chemisorption range, short adsorption distance, and a significant amount of charge transfer to the gases. Although Mo2N interacts with gas molecules at exceptionally high adsorption energies, it is unsuitable for gas adsorption because of its high recovery time and high structural deformation upon adsorption. Therefore, all nanosheets, except for Mo2N, were considered promising candidates for detecting CO and NO gas molecules.

Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study

Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach

In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. The natural bond orbital (NBO) analysis gives an efficient methodology for investigating the inter- and intramolecular bonding, charge transfer and hyperconjugative interactions in molecular systems. TD–DFT calculations were performed at the B3LYP/6–311G++(d,p) level of theory to obtain information about excited states and absorption characteristics.

The potential applicability of the C24 nanocage and its boron nitride-doped analogs (C18B3N3 and C12B6N6) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (Eads), enthalpy (ΔH), and Gibbs free energy (ΔG) values for C24-PA, C18B3N3-PA, and C12B6N6-PA structures were calculated. The molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (η) and chemical softness (S) of compounds were investigated. Natural bond orbital (NBO) analysis confirms the charge transfer from the drug molecule to nanocarriers upon adsorption. Based on the quantum theory of atoms in molecules (QTAIM), the nature of interactions in the complexes was determined. These findings suggest that C24 and its doped analogs are promising candidates for smart drug delivery systems and PA sensing applications, offering significant potential for advancements in targeted tuberculosis treatment.